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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:46:28 UTC
Update Date2022-03-07 02:57:13 UTC
HMDB IDHMDB0041893
Secondary Accession Numbers
  • HMDB41893
Metabolite Identification
Common NameFenitrothion
DescriptionFenitrothion, also known as metathion or MEP, belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group. Based on a literature review a small amount of articles have been published on Fenitrothion.
Structure
Thumb
Synonyms
Chemical FormulaC9H12NO5PS
Average Molecular Weight277.234
Monoisotopic Molecular Weight277.017379701
IUPAC NameO,O-dimethyl O-3-methyl-4-nitrophenyl phosphorothioate
Traditional NameO,O-dimethyl O-3-methyl-4-nitrophenyl phosphorothioate
CAS Registry Number122-14-5
SMILES
COP(=S)(OC)OC1=CC=C(C(C)=C1)N(=O)=O
InChI Identifier
InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3
InChI KeyZNOLGFHPUIJIMJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic thiophosphoric acids and derivatives
Sub ClassThiophosphoric acid esters
Direct ParentPhenyl thiophosphates
Alternative Parents
Substituents
  • Phenyl thiophosphate
  • Nitrobenzene
  • Nitrotoluene
  • Phenoxy compound
  • Nitroaromatic compound
  • Thiophosphate triester
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point3.4 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.038 mg/mL at 25 °CNot Available
LogP3.30Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28941
KEGG Compound IDC14442
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFenitrothion
METLIN IDNot Available
PubChem Compound31200
PDB IDNot Available
ChEBI ID34757
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available